5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 790443
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: N1(C(=O)c2cc(n[nH]2)c2sc(cc2)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H15N5O3S/c1-8-2-3-14(25-8)10-4-11(20-19-10)15(22)21-6-12-9(17-7-18-12)5-13(21)16(23)24/h2-4,7,13H,5-6H2,1H3,(H,17,18)(H,19,20)(H,23,24)
• InChIKey: NXYSSPSRTCUNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8327003
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2807585
• LogD (pH = 7.4): -1.5215824
• Log P: -0.1989323
• Molar Refractivity: 91.3777 cm^3
• Polarizability: 34.984356 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.51
• LOG S: -2.68
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 3